vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 13:09:17 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.225 0.525 0.345- 31 1.10 32 1.11 8 1.83 7 1.85 2 0.279 0.394 0.298- 36 1.10 34 1.10 35 1.10 7 1.86 3 0.149 0.454 0.247- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.656 0.650 0.468- 53 1.08 52 1.10 13 1.89 12 1.95 5 0.570 0.581 0.535- 55 1.03 57 1.03 56 1.09 12 1.91 6 0.586 0.775 0.465- 59 1.10 60 1.10 58 1.10 13 1.90 7 0.278 0.487 0.304- 17 1.65 18 1.66 1 1.85 2 1.86 8 0.180 0.534 0.265- 20 1.66 19 1.68 1 1.83 3 1.87 9 0.364 0.534 0.379- 43 1.45 42 1.49 18 1.65 25 1.77 10 0.443 0.469 0.335- 44 1.45 45 1.55 25 1.80 27 1.85 11 0.383 0.415 0.503- 46 1.46 47 1.48 26 1.72 25 1.77 12 0.613 0.579 0.441- 22 1.66 21 1.68 5 1.91 4 1.95 13 0.638 0.733 0.419- 24 1.63 23 1.66 4 1.89 6 1.90 14 0.628 0.422 0.416- 64 1.46 63 1.50 22 1.63 28 1.77 15 0.559 0.325 0.347- 65 1.50 66 1.50 28 1.74 30 1.74 16 0.555 0.369 0.542- 67 1.48 68 1.51 29 1.71 28 1.79 17 0.293 0.517 0.205- 33 0.98 7 1.65 18 0.311 0.513 0.386- 9 1.65 7 1.66 19 0.205 0.561 0.172- 40 0.97 8 1.68 20 0.144 0.594 0.294- 41 0.97 8 1.66 21 0.583 0.593 0.349- 54 0.97 12 1.68 22 0.632 0.501 0.441- 14 1.63 12 1.66 23 0.630 0.719 0.311- 61 0.97 13 1.66 24 0.679 0.786 0.429- 62 0.97 13 1.63 25 0.394 0.461 0.405- 9 1.77 11 1.77 10 1.80 26 0.358 0.458 0.588- 49 1.02 48 1.02 11 1.72 27 0.436 0.556 0.297- 51 0.90 50 1.04 10 1.85 28 0.579 0.376 0.433- 15 1.74 14 1.77 16 1.79 29 0.592 0.386 0.628- 69 1.00 70 1.00 16 1.71 30 0.593 0.261 0.307- 71 1.03 72 1.03 15 1.74 31 0.216 0.496 0.405- 1 1.10 32 0.236 0.574 0.369- 1 1.11 33 0.269 0.541 0.175- 17 0.98 34 0.274 0.371 0.364- 2 1.10 35 0.311 0.375 0.272- 2 1.10 36 0.253 0.376 0.253- 2 1.10 37 0.123 0.460 0.197- 3 1.10 38 0.134 0.437 0.310- 3 1.10 39 0.172 0.413 0.224- 3 1.10 40 0.186 0.583 0.128- 19 0.97 41 0.117 0.580 0.321- 20 0.97 42 0.368 0.553 0.283- 9 1.49 43 0.373 0.589 0.439- 9 1.45 44 0.482 0.459 0.390- 10 1.45 45 0.446 0.413 0.263- 10 1.55 46 0.352 0.361 0.478- 11 1.46 47 0.425 0.387 0.541- 11 1.48 48 0.326 0.474 0.581- 26 1.02 49 0.374 0.486 0.633- 26 1.02 50 0.465 0.579 0.315- 27 1.04 51 0.412 0.584 0.303- 27 0.90 52 0.650 0.651 0.541- 4 1.10 53 0.692 0.646 0.467- 4 1.08 54 0.594 0.623 0.302- 21 0.97 55 0.581 0.606 0.590- 5 1.03 56 0.565 0.530 0.558- 5 1.09 57 0.540 0.596 0.508- 5 1.03 58 0.584 0.825 0.435- 6 1.10 59 0.586 0.783 0.538- 6 1.10 60 0.554 0.751 0.449- 6 1.10 61 0.633 0.755 0.269- 23 0.97 62 0.680 0.814 0.483- 24 0.97 63 0.635 0.416 0.317- 14 1.50 64 0.665 0.395 0.468- 14 1.46 65 0.517 0.292 0.378- 15 1.50 66 0.550 0.367 0.266- 15 1.50 67 0.519 0.418 0.557- 16 1.48 68 0.537 0.299 0.551- 16 1.51 69 0.595 0.434 0.644- 29 1.00 70 0.619 0.359 0.642- 29 1.00 71 0.617 0.272 0.261- 30 1.03 72 0.602 0.221 0.345- 30 1.03 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.225497830 0.524547850 0.345137080 0.279473620 0.393802320 0.298438090 0.149329180 0.453525620 0.246939400 0.655886880 0.650207660 0.467947570 0.570184510 0.580799170 0.534643030 0.585930190 0.774690860 0.465132860 0.278005310 0.486804910 0.303755770 0.179929680 0.533824950 0.265210320 0.363662240 0.533782800 0.379050130 0.443010460 0.468505790 0.334857860 0.383256620 0.414663580 0.502849940 0.613314000 0.578983060 0.441421120 0.637909150 0.733313750 0.419187040 0.628126200 0.421938030 0.416141140 0.559022750 0.325272800 0.347138370 0.555438910 0.368747250 0.542375730 0.292830370 0.516922060 0.205369850 0.310530180 0.513186380 0.385858220 0.205101890 0.561271640 0.172141360 0.144407830 0.593983120 0.294130190 0.583347170 0.593143830 0.348628050 0.631865440 0.500883160 0.441196650 0.630390640 0.718729990 0.311234890 0.678992660 0.786188220 0.429376620 0.394380560 0.460931210 0.404800990 0.357827270 0.457568700 0.588426510 0.435596900 0.555566700 0.296965450 0.578671250 0.375657660 0.432906240 0.591767500 0.385940180 0.627545060 0.592563600 0.261228320 0.306506040 0.215616130 0.496063290 0.404793900 0.236001400 0.574483730 0.368812170 0.268879530 0.540756470 0.174664420 0.274253070 0.370750580 0.364166440 0.311352260 0.375166330 0.271895920 0.253050250 0.376398340 0.253293550 0.122808080 0.459626350 0.197033370 0.133961040 0.436654690 0.309852460 0.171656310 0.413244560 0.224157980 0.186486730 0.582819720 0.128087890 0.116665880 0.579654680 0.320510980 0.368432590 0.552744160 0.283436680 0.373472470 0.589287800 0.438520050 0.482207410 0.459094070 0.390328570 0.445748650 0.412504060 0.263450860 0.352473980 0.361227740 0.477663810 0.425174820 0.387264680 0.540614330 0.325763780 0.473722550 0.581395870 0.374418970 0.486462540 0.633433400 0.465210020 0.578738960 0.315190140 0.412420950 0.583691900 0.302868080 0.650068640 0.651412990 0.540547800 0.691755120 0.645992990 0.466565950 0.594131560 0.623188320 0.302460610 0.580580040 0.606351100 0.590339640 0.565446010 0.529703800 0.558277780 0.540051980 0.596241760 0.508104740 0.583791910 0.824897570 0.435207750 0.585737180 0.782725030 0.537500390 0.553889250 0.751032580 0.448919230 0.633055500 0.755361700 0.269122420 0.680392820 0.813528440 0.482950370 0.635121430 0.415957530 0.317473080 0.665172640 0.395199510 0.468402850 0.517259830 0.291576070 0.378255900 0.549861750 0.366728890 0.265893660 0.518908890 0.417577880 0.556752270 0.537020970 0.298821530 0.550816440 0.595382330 0.434049170 0.644278100 0.618971620 0.359056660 0.642158730 0.617118750 0.271746820 0.260973340 0.601654540 0.221183870 0.345324460 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 37 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.22549783 0.52454785 0.34513708 0.27947362 0.39380232 0.29843809 0.14932918 0.45352562 0.24693940 0.65588688 0.65020766 0.46794757 0.57018451 0.58079917 0.53464303 0.58593019 0.77469086 0.46513286 0.27800531 0.48680491 0.30375577 0.17992968 0.53382495 0.26521032 0.36366224 0.53378280 0.37905013 0.44301046 0.46850579 0.33485786 0.38325662 0.41466358 0.50284994 0.61331400 0.57898306 0.44142112 0.63790915 0.73331375 0.41918704 0.62812620 0.42193803 0.41614114 0.55902275 0.32527280 0.34713837 0.55543891 0.36874725 0.54237573 0.29283037 0.51692206 0.20536985 0.31053018 0.51318638 0.38585822 0.20510189 0.56127164 0.17214136 0.14440783 0.59398312 0.29413019 0.58334717 0.59314383 0.34862805 0.63186544 0.50088316 0.44119665 0.63039064 0.71872999 0.31123489 0.67899266 0.78618822 0.42937662 0.39438056 0.46093121 0.40480099 0.35782727 0.45756870 0.58842651 0.43559690 0.55556670 0.29696545 0.57867125 0.37565766 0.43290624 0.59176750 0.38594018 0.62754506 0.59256360 0.26122832 0.30650604 0.21561613 0.49606329 0.40479390 0.23600140 0.57448373 0.36881217 0.26887953 0.54075647 0.17466442 0.27425307 0.37075058 0.36416644 0.31135226 0.37516633 0.27189592 0.25305025 0.37639834 0.25329355 0.12280808 0.45962635 0.19703337 0.13396104 0.43665469 0.30985246 0.17165631 0.41324456 0.22415798 0.18648673 0.58281972 0.12808789 0.11666588 0.57965468 0.32051098 0.36843259 0.55274416 0.28343668 0.37347247 0.58928780 0.43852005 0.48220741 0.45909407 0.39032857 0.44574865 0.41250406 0.26345086 0.35247398 0.36122774 0.47766381 0.42517482 0.38726468 0.54061433 0.32576378 0.47372255 0.58139587 0.37441897 0.48646254 0.63343340 0.46521002 0.57873896 0.31519014 0.41242095 0.58369190 0.30286808 0.65006864 0.65141299 0.54054780 0.69175512 0.64599299 0.46656595 0.59413156 0.62318832 0.30246061 0.58058004 0.60635110 0.59033964 0.56544601 0.52970380 0.55827778 0.54005198 0.59624176 0.50810474 0.58379191 0.82489757 0.43520775 0.58573718 0.78272503 0.53750039 0.55388925 0.75103258 0.44891923 0.63305550 0.75536170 0.26912242 0.68039282 0.81352844 0.48295037 0.63512143 0.41595753 0.31747308 0.66517264 0.39519951 0.46840285 0.51725983 0.29157607 0.37825590 0.54986175 0.36672889 0.26589366 0.51890889 0.41757788 0.55675227 0.53702097 0.29882153 0.55081644 0.59538233 0.43404917 0.64427810 0.61897162 0.35905666 0.64215873 0.61711875 0.27174682 0.26097334 0.60165454 0.22118387 0.34532446 position of ions in cartesian coordinates (Angst): 6.76493490 10.49095700 5.17705620 8.38420860 7.87604640 4.47657135 4.47987540 9.07051240 3.70409100 19.67660640 13.00415320 7.01921355 17.10553530 11.61598340 8.01964545 17.57790570 15.49381720 6.97699290 8.34015930 9.73609820 4.55633655 5.39789040 10.67649900 3.97815480 10.90986720 10.67565600 5.68575195 13.29031380 9.37011580 5.02286790 11.49769860 8.29327160 7.54274910 18.39942000 11.57966120 6.62131680 19.13727450 14.66627500 6.28780560 18.84378600 8.43876060 6.24211710 16.77068250 6.50545600 5.20707555 16.66316730 7.37494500 8.13563595 8.78491110 10.33844120 3.08054775 9.31590540 10.26372760 5.78787330 6.15305670 11.22543280 2.58212040 4.33223490 11.87966240 4.41195285 17.50041510 11.86287660 5.22942075 18.95596320 10.01766320 6.61794975 18.91171920 14.37459980 4.66852335 20.36977980 15.72376440 6.44064930 11.83141680 9.21862420 6.07201485 10.73481810 9.15137400 8.82639765 13.06790700 11.11133400 4.45448175 17.36013750 7.51315320 6.49359360 17.75302500 7.71880360 9.41317590 17.77690800 5.22456640 4.59759060 6.46848390 9.92126580 6.07190850 7.08004200 11.48967460 5.53218255 8.06638590 10.81512940 2.61996630 8.22759210 7.41501160 5.46249660 9.34056780 7.50332660 4.07843880 7.59150750 7.52796680 3.79940325 3.68424240 9.19252700 2.95550055 4.01883120 8.73309380 4.64778690 5.14968930 8.26489120 3.36236970 5.59460190 11.65639440 1.92131835 3.49997640 11.59309360 4.80766470 11.05297770 11.05488320 4.25155020 11.20417410 11.78575600 6.57780075 14.46622230 9.18188140 5.85492855 13.37245950 8.25008120 3.95176290 10.57421940 7.22455480 7.16495715 12.75524460 7.74529360 8.10921495 9.77291340 9.47445100 8.72093805 11.23256910 9.72925080 9.50150100 13.95630060 11.57477920 4.72785210 12.37262850 11.67383800 4.54302120 19.50205920 13.02825980 8.10821700 20.75265360 12.91985980 6.99848925 17.82394680 12.46376640 4.53690915 17.41740120 12.12702200 8.85509460 16.96338030 10.59407600 8.37416670 16.20155940 11.92483520 7.62157110 17.51375730 16.49795140 6.52811625 17.57211540 15.65450060 8.06250585 16.61667750 15.02065160 6.73378845 18.99166500 15.10723400 4.03683630 20.41178460 16.27056880 7.24425555 19.05364290 8.31915060 4.76209620 19.95517920 7.90399020 7.02604275 15.51779490 5.83152140 5.67383850 16.49585250 7.33457780 3.98840490 15.56726670 8.35155760 8.35128405 16.11062910 5.97643060 8.26224660 17.86146990 8.68098340 9.66417150 18.56914860 7.18113320 9.63238095 18.51356250 5.43493640 3.91460010 18.04963620 4.42367740 5.17986690 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2391 Maximum index for augmentation-charges 1423 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1454619E+04 (-0.4424624E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -20691.36842195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.53058612 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02792944 eigenvalues EBANDS = -1106.54310716 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1454.61907423 eV energy without entropy = 1454.64700367 energy(sigma->0) = 1454.62838404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1222323E+04 (-0.1145678E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -20691.36842195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.53058612 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01548638 eigenvalues EBANDS = -2328.90996710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.29563011 eV energy without entropy = 232.28014373 energy(sigma->0) = 232.29046799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5946028E+03 (-0.5910561E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -20691.36842195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.53058612 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01242355 eigenvalues EBANDS = -2923.50975357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.30721918 eV energy without entropy = -362.31964273 energy(sigma->0) = -362.31136037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6891485E+02 (-0.6862377E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -20691.36842195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.53058612 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01385606 eigenvalues EBANDS = -2992.42603914 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.22207225 eV energy without entropy = -431.23592831 energy(sigma->0) = -431.22669094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1574724E+01 (-0.1572125E+01) number of electron 183.9999937 magnetization augmentation part 8.3325594 magnetization Broyden mixing: rms(total) = 0.42852E+01 rms(broyden)= 0.42827E+01 rms(prec ) = 0.44475E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -20691.36842195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.53058612 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01395563 eigenvalues EBANDS = -2994.00086241 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.79679595 eV energy without entropy = -432.81075158 energy(sigma->0) = -432.80144782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4681205E+02 (-0.1520823E+02) number of electron 183.9999950 magnetization augmentation part 6.4050775 magnetization Broyden mixing: rms(total) = 0.21010E+01 rms(broyden)= 0.21002E+01 rms(prec ) = 0.21393E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1407 1.1407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21122.74886671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.99128343 PAW double counting = 10082.64532476 -9937.15909677 entropy T*S EENTRO = 0.03555371 eigenvalues EBANDS = -2536.16864748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.98474898 eV energy without entropy = -386.02030269 energy(sigma->0) = -385.99660022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3530554E+01 (-0.1283896E+01) number of electron 183.9999951 magnetization augmentation part 6.1217405 magnetization Broyden mixing: rms(total) = 0.10468E+01 rms(broyden)= 0.10466E+01 rms(prec ) = 0.10721E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 1.2759 1.2759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21263.94069941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.04464304 PAW double counting = 14930.10293805 -14785.31213270 entropy T*S EENTRO = 0.03205641 eigenvalues EBANDS = -2398.80070026 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45419479 eV energy without entropy = -382.48625120 energy(sigma->0) = -382.46488026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1470691E+01 (-0.2025326E+00) number of electron 183.9999951 magnetization augmentation part 6.2054725 magnetization Broyden mixing: rms(total) = 0.43285E+00 rms(broyden)= 0.43280E+00 rms(prec ) = 0.45189E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4760 2.2711 1.0785 1.0785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21339.38044917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.07556812 PAW double counting = 17110.25533341 -16965.70174263 entropy T*S EENTRO = 0.03593439 eigenvalues EBANDS = -2325.68784769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.98350348 eV energy without entropy = -381.01943787 energy(sigma->0) = -380.99548161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5691369E+00 (-0.6952378E-01) number of electron 183.9999951 magnetization augmentation part 6.1766384 magnetization Broyden mixing: rms(total) = 0.92402E-01 rms(broyden)= 0.92330E-01 rms(prec ) = 0.11282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 2.2989 1.1883 1.0078 1.0078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21425.45962868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28863060 PAW double counting = 18757.44597487 -18613.19179532 entropy T*S EENTRO = 0.02177280 eigenvalues EBANDS = -2242.93902091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.41436657 eV energy without entropy = -380.43613937 energy(sigma->0) = -380.42162417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5678956E-01 (-0.1019172E-01) number of electron 183.9999952 magnetization augmentation part 6.1662105 magnetization Broyden mixing: rms(total) = 0.70312E-01 rms(broyden)= 0.70295E-01 rms(prec ) = 0.87018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 2.2193 0.8853 1.0965 1.0965 1.4929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21447.25943014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84661769 PAW double counting = 18825.31810209 -18681.02130800 entropy T*S EENTRO = 0.02158623 eigenvalues EBANDS = -2221.68284495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.35757701 eV energy without entropy = -380.37916324 energy(sigma->0) = -380.36477242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3373434E-01 (-0.2810899E-02) number of electron 183.9999952 magnetization augmentation part 6.1676394 magnetization Broyden mixing: rms(total) = 0.41360E-01 rms(broyden)= 0.41342E-01 rms(prec ) = 0.57825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4505 2.3018 2.3018 1.1240 1.1240 0.9052 0.9461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21465.53986487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12141648 PAW double counting = 18809.16689930 -18664.79283526 entropy T*S EENTRO = 0.03015073 eigenvalues EBANDS = -2203.72930914 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.32384267 eV energy without entropy = -380.35399340 energy(sigma->0) = -380.33389292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2510136E-01 (-0.2909340E-02) number of electron 183.9999952 magnetization augmentation part 6.1647881 magnetization Broyden mixing: rms(total) = 0.37734E-01 rms(broyden)= 0.37702E-01 rms(prec ) = 0.48031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 2.4574 2.4574 1.0757 1.0757 0.9531 0.9531 0.6317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21488.41204677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52771779 PAW double counting = 18805.45971369 -18661.03352207 entropy T*S EENTRO = 0.03208026 eigenvalues EBANDS = -2181.29238429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.29874132 eV energy without entropy = -380.33082158 energy(sigma->0) = -380.30943474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1468970E-02 (-0.1351030E-02) number of electron 183.9999952 magnetization augmentation part 6.1628121 magnetization Broyden mixing: rms(total) = 0.24570E-01 rms(broyden)= 0.24479E-01 rms(prec ) = 0.35223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4186 3.0477 2.5334 1.0638 1.0638 1.1416 1.1416 0.9274 0.4296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21496.47566127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63840576 PAW double counting = 18796.41152919 -18651.97158340 entropy T*S EENTRO = 0.03438183 eigenvalues EBANDS = -2173.35404453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.29727235 eV energy without entropy = -380.33165418 energy(sigma->0) = -380.30873296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1080865E-02 (-0.7820548E-03) number of electron 183.9999952 magnetization augmentation part 6.1612636 magnetization Broyden mixing: rms(total) = 0.21737E-01 rms(broyden)= 0.21679E-01 rms(prec ) = 0.27781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4191 3.1665 2.5173 1.3143 1.3143 1.0579 1.0579 1.0720 0.8871 0.3843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21511.74257229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82983909 PAW double counting = 18780.51688139 -18636.05264959 entropy T*S EENTRO = 0.03006065 eigenvalues EBANDS = -2158.29961253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.29835321 eV energy without entropy = -380.32841386 energy(sigma->0) = -380.30837343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9400636E-02 (-0.5917048E-03) number of electron 183.9999952 magnetization augmentation part 6.1600570 magnetization Broyden mixing: rms(total) = 0.10718E-01 rms(broyden)= 0.10684E-01 rms(prec ) = 0.15812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4870 3.8393 2.4836 1.7958 1.1272 1.1272 1.1347 1.1347 0.9238 0.9238 0.3794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21519.93257524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89920553 PAW double counting = 18772.58352312 -18628.12000370 entropy T*S EENTRO = 0.03049009 eigenvalues EBANDS = -2150.18809372 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.30775385 eV energy without entropy = -380.33824394 energy(sigma->0) = -380.31791721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1179728E-01 (-0.4211709E-03) number of electron 183.9999952 magnetization augmentation part 6.1597118 magnetization Broyden mixing: rms(total) = 0.20612E-01 rms(broyden)= 0.20568E-01 rms(prec ) = 0.23605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6451 5.4071 2.5222 2.3622 1.3181 1.0625 1.0625 1.1526 1.1526 0.9357 0.7478 0.3724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21529.19792332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95551203 PAW double counting = 18759.02220552 -18614.55232080 entropy T*S EENTRO = 0.02809916 eigenvalues EBANDS = -2140.99482379 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.31955113 eV energy without entropy = -380.34765028 energy(sigma->0) = -380.32891751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9478438E-02 (-0.3722406E-03) number of electron 183.9999952 magnetization augmentation part 6.1605148 magnetization Broyden mixing: rms(total) = 0.62138E-02 rms(broyden)= 0.61243E-02 rms(prec ) = 0.72823E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5582 5.2440 2.5372 2.2952 1.3801 1.0879 1.0879 1.1735 1.1735 0.8765 0.7349 0.7349 0.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21535.12271240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97671896 PAW double counting = 18753.74495123 -18609.27216446 entropy T*S EENTRO = 0.02887415 eigenvalues EBANDS = -2135.10439712 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.32902956 eV energy without entropy = -380.35790372 energy(sigma->0) = -380.33865428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3581770E-02 (-0.7603827E-04) number of electron 183.9999952 magnetization augmentation part 6.1605490 magnetization Broyden mixing: rms(total) = 0.54614E-02 rms(broyden)= 0.54578E-02 rms(prec ) = 0.64025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5201 5.3733 2.6021 2.4399 1.1817 1.2231 1.2231 1.1221 1.1221 0.7923 0.7923 0.7701 0.7468 0.3724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21535.53211795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97711153 PAW double counting = 18756.82905467 -18612.35752115 entropy T*S EENTRO = 0.02873701 eigenvalues EBANDS = -2134.69757552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.33261133 eV energy without entropy = -380.36134835 energy(sigma->0) = -380.34219034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3871334E-02 (-0.2278006E-04) number of electron 183.9999952 magnetization augmentation part 6.1599445 magnetization Broyden mixing: rms(total) = 0.32917E-02 rms(broyden)= 0.32912E-02 rms(prec ) = 0.42319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6465 6.3395 3.0665 2.4202 1.7078 1.3596 1.3596 0.9103 0.9103 1.0422 1.0422 0.9197 0.9197 0.6815 0.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21536.24769095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97727987 PAW double counting = 18762.59784782 -18618.12809071 entropy T*S EENTRO = 0.02880059 eigenvalues EBANDS = -2133.98432936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.33648267 eV energy without entropy = -380.36528325 energy(sigma->0) = -380.34608286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6976270E-02 (-0.4248390E-04) number of electron 183.9999952 magnetization augmentation part 6.1597337 magnetization Broyden mixing: rms(total) = 0.22225E-02 rms(broyden)= 0.22214E-02 rms(prec ) = 0.26856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6745 6.8743 3.2474 2.2427 2.2427 1.1598 1.1598 1.2334 1.1786 1.1786 0.8841 0.8841 0.9444 0.7576 0.7576 0.3724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21537.71399660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97178177 PAW double counting = 18768.67737914 -18624.20747505 entropy T*S EENTRO = 0.02879567 eigenvalues EBANDS = -2132.51964395 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.34345894 eV energy without entropy = -380.37225461 energy(sigma->0) = -380.35305750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2678612E-02 (-0.1294965E-04) number of electron 183.9999952 magnetization augmentation part 6.1597198 magnetization Broyden mixing: rms(total) = 0.18007E-02 rms(broyden)= 0.18003E-02 rms(prec ) = 0.21478E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6929 7.1152 3.5297 2.2601 2.2601 1.3665 1.3665 0.9625 0.9625 1.0882 1.0882 1.1075 1.1075 0.8890 0.8890 0.7214 0.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21538.10971340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96754211 PAW double counting = 18768.33334750 -18623.86259331 entropy T*S EENTRO = 0.02877522 eigenvalues EBANDS = -2132.12319575 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.34613755 eV energy without entropy = -380.37491277 energy(sigma->0) = -380.35572929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1966865E-02 (-0.1143347E-04) number of electron 183.9999952 magnetization augmentation part 6.1598003 magnetization Broyden mixing: rms(total) = 0.17876E-02 rms(broyden)= 0.17872E-02 rms(prec ) = 0.20227E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7247 7.5474 3.9309 2.3688 2.3688 1.4996 1.2734 1.2734 1.3302 0.8893 0.8893 1.0654 1.0654 0.9576 0.9576 0.8226 0.7079 0.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21538.26373343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96273917 PAW double counting = 18766.70798024 -18622.23687604 entropy T*S EENTRO = 0.02872083 eigenvalues EBANDS = -2131.96663526 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.34810442 eV energy without entropy = -380.37682524 energy(sigma->0) = -380.35767802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.8032959E-03 (-0.2751612E-05) number of electron 183.9999952 magnetization augmentation part 6.1597826 magnetization Broyden mixing: rms(total) = 0.90969E-03 rms(broyden)= 0.90476E-03 rms(prec ) = 0.10410E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7686 8.0067 4.3413 2.5188 2.5188 1.4412 1.4412 1.3755 1.3755 0.9190 0.9190 1.0362 1.0362 1.0475 1.0475 0.8295 0.8295 0.7798 0.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21538.36719852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96155997 PAW double counting = 18766.94516953 -18622.47420172 entropy T*S EENTRO = 0.02866440 eigenvalues EBANDS = -2131.86260145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.34890771 eV energy without entropy = -380.37757211 energy(sigma->0) = -380.35846251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5948836E-03 (-0.3315082E-05) number of electron 183.9999952 magnetization augmentation part 6.1598359 magnetization Broyden mixing: rms(total) = 0.63789E-03 rms(broyden)= 0.63725E-03 rms(prec ) = 0.73948E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7710 8.0801 4.8219 2.5499 2.5499 1.3157 1.3157 1.4661 1.4661 1.3915 0.9397 0.9397 0.9789 0.9789 1.0100 1.0100 0.8673 0.8673 0.7279 0.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21538.40503004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95982130 PAW double counting = 18766.71030789 -18622.23920873 entropy T*S EENTRO = 0.02870379 eigenvalues EBANDS = -2131.82379688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.34950259 eV energy without entropy = -380.37820638 energy(sigma->0) = -380.35907052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2403943E-03 (-0.5864368E-06) number of electron 183.9999952 magnetization augmentation part 6.1598267 magnetization Broyden mixing: rms(total) = 0.32011E-03 rms(broyden)= 0.31911E-03 rms(prec ) = 0.39022E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7926 8.3855 4.9981 2.6564 2.6564 1.7368 1.7368 1.3566 1.3566 0.9238 0.9238 1.1837 1.1837 1.0319 1.0319 0.9828 0.8924 0.8924 0.8092 0.7410 0.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21538.42147765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95955057 PAW double counting = 18766.87271966 -18622.40163404 entropy T*S EENTRO = 0.02871705 eigenvalues EBANDS = -2131.80731866 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.34974299 eV energy without entropy = -380.37846003 energy(sigma->0) = -380.35931534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1612101E-03 (-0.4871712E-06) number of electron 183.9999952 magnetization augmentation part 6.1598524 magnetization Broyden mixing: rms(total) = 0.29147E-03 rms(broyden)= 0.29139E-03 rms(prec ) = 0.33590E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8113 8.4603 5.4762 2.8987 2.4981 1.9129 1.9129 1.3929 1.3929 0.3723 0.9580 0.9580 1.0204 1.0204 1.0605 1.0605 1.1049 1.1049 1.0510 0.8242 0.8242 0.7320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21538.43984329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95937763 PAW double counting = 18767.02318751 -18622.55204795 entropy T*S EENTRO = 0.02871285 eigenvalues EBANDS = -2131.78899102 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.34990420 eV energy without entropy = -380.37861705 energy(sigma->0) = -380.35947515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1037622E-03 (-0.3194994E-06) number of electron 183.9999952 magnetization augmentation part 6.1598274 magnetization Broyden mixing: rms(total) = 0.20463E-03 rms(broyden)= 0.20453E-03 rms(prec ) = 0.23212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8426 8.5521 5.8872 3.2223 2.4478 2.0290 1.9181 1.9181 1.1831 1.1831 0.9288 0.9288 1.2992 1.1756 1.1756 1.0414 1.0414 0.3723 0.8500 0.8500 0.9109 0.8924 0.7302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21538.45408547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95973552 PAW double counting = 18767.51416742 -18623.04318066 entropy T*S EENTRO = 0.02872786 eigenvalues EBANDS = -2131.77507271 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.35000796 eV energy without entropy = -380.37873582 energy(sigma->0) = -380.35958391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5453895E-04 (-0.2528523E-06) number of electron 183.9999952 magnetization augmentation part 6.1597801 magnetization Broyden mixing: rms(total) = 0.21137E-03 rms(broyden)= 0.21131E-03 rms(prec ) = 0.22382E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8441 8.6371 5.9755 3.4612 2.4922 2.2925 1.9142 1.9142 1.5856 1.1152 1.1152 0.3723 0.9376 0.9376 1.1655 1.1655 1.0208 1.0208 0.9515 0.9515 0.9545 0.8502 0.8502 0.7341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21538.47405649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96016806 PAW double counting = 18767.61561082 -18623.14471813 entropy T*S EENTRO = 0.02872482 eigenvalues EBANDS = -2131.75549165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.35006250 eV energy without entropy = -380.37878732 energy(sigma->0) = -380.35963744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1925079E-04 (-0.9830871E-07) number of electron 183.9999952 magnetization augmentation part 6.1597795 magnetization Broyden mixing: rms(total) = 0.13419E-03 rms(broyden)= 0.13416E-03 rms(prec ) = 0.14433E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8683 8.7147 6.2014 3.7427 2.5024 2.5024 2.1367 2.1367 1.7102 1.1169 1.1169 0.3723 0.9294 0.9294 1.1631 1.1631 1.1818 1.0579 1.0579 0.9646 0.8605 0.8605 0.8432 0.8432 0.7304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21538.47860753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96003084 PAW double counting = 18767.25800439 -18622.78705429 entropy T*S EENTRO = 0.02872116 eigenvalues EBANDS = -2131.75087640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.35008175 eV energy without entropy = -380.37880291 energy(sigma->0) = -380.35965547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1701079E-04 (-0.8212910E-07) number of electron 183.9999952 magnetization augmentation part 6.1597932 magnetization Broyden mixing: rms(total) = 0.76748E-04 rms(broyden)= 0.76684E-04 rms(prec ) = 0.84809E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8638 8.7803 6.3707 3.9925 2.5598 2.5598 1.9805 1.9805 1.6298 1.6298 1.1595 1.1595 0.9298 0.9298 0.3723 1.1209 1.1209 1.0845 1.0845 0.9559 0.9559 0.9733 0.7326 0.8472 0.8472 0.8368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21538.48404864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95994629 PAW double counting = 18767.04677291 -18622.57577025 entropy T*S EENTRO = 0.02871524 eigenvalues EBANDS = -2131.74541438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.35009876 eV energy without entropy = -380.37881400 energy(sigma->0) = -380.35967051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4749802E-05 (-0.2861100E-07) number of electron 183.9999952 magnetization augmentation part 6.1597932 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15182.17799448 -Hartree energ DENC = -21538.48578029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95998854 PAW double counting = 18767.14266175 -18622.67167183 entropy T*S EENTRO = 0.02871145 eigenvalues EBANDS = -2131.74371320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.35010351 eV energy without entropy = -380.37881496 energy(sigma->0) = -380.35967400 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.3239 2 -57.3568 3 -57.8689 4 -57.8167 5 -57.3210 6 -57.8744 7 -92.8746 8 -93.3075 9 -92.8637 10 -93.4008 11 -92.7629 12 -93.5261 13 -93.5701 14 -93.1956 15 -92.7461 16 -93.0023 17 -79.3568 18 -79.3793 19 -80.3307 20 -80.1233 21 -79.7533 22 -79.9757 23 -80.3936 24 -80.3691 25 -71.8139 26 -72.2722 27 -72.3041 28 -72.0504 29 -72.5425 30 -72.0556 31 -41.5898 32 -41.4370 33 -43.4401 34 -41.1431 35 -41.1119 36 -41.2332 37 -41.6831 38 -41.7122 39 -41.6428 40 -44.7033 41 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0.372E-04 -.123E-05 0.314E+02 -.348E+01 -.295E+02 -.338E+02 0.563E+01 0.299E+02 0.235E+01 -.202E+01 -.477E+00 -.151E-04 0.799E-05 -.380E-05 0.158E+02 0.586E+02 -.239E+02 -.167E+02 -.611E+02 0.242E+02 0.115E+01 0.277E+01 -.270E+00 -.674E-05 -.194E-05 -.108E-04 -.246E+02 -.561E+02 -.584E+02 0.255E+02 0.641E+02 0.607E+02 -.747E+00 -.730E+01 -.197E+01 0.663E-05 0.229E-04 -.422E-05 -.798E+02 0.571E+02 -.465E+02 0.864E+02 -.616E+02 0.483E+02 -.613E+01 0.411E+01 -.174E+01 0.250E-04 -.924E-05 -.138E-04 -.695E+02 0.128E+02 0.660E+02 0.742E+02 -.114E+02 -.704E+02 -.493E+01 -.140E+01 0.473E+01 0.302E-04 0.434E-04 -.971E-05 -.340E+02 0.852E+02 -.290E+02 0.356E+02 -.903E+02 0.327E+02 -.177E+01 0.547E+01 -.388E+01 0.157E-05 0.623E-05 0.413E-04 ----------------------------------------------------------------------------------------------- 0.294E+02 -.399E+02 -.193E+02 -.156E-12 -.242E-12 0.178E-12 -.293E+02 0.399E+02 0.193E+02 0.407E-03 -.559E-03 0.479E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.76493 10.49096 5.17706 -0.275745 0.054805 0.032567 8.38421 7.87605 4.47657 -0.064581 -0.067697 -0.002206 4.47988 9.07051 3.70409 -0.061448 -0.012031 -0.006311 19.67661 13.00415 7.01921 -1.668940 -0.447052 0.197874 17.10554 11.61598 8.01965 1.712222 -2.244218 -1.591545 17.57791 15.49382 6.97699 -0.025108 0.038600 -0.042190 8.34016 9.73610 4.55634 0.143841 -0.009436 0.301298 5.39789 10.67650 3.97815 -0.124947 0.018631 -0.113887 10.90987 10.67566 5.68575 -0.819283 -1.300351 -0.133986 13.29031 9.37012 5.02287 -2.257878 0.674732 -0.151832 11.49770 8.29327 7.54275 0.178818 0.507530 -0.409652 18.39942 11.57966 6.62132 -0.446529 0.299095 0.133841 19.13727 14.66628 6.28781 -0.825167 -0.716788 0.330745 18.84379 8.43876 6.24212 -0.383086 -0.634730 -0.733027 16.77068 6.50546 5.20708 -0.038078 -0.485939 -0.834127 16.66317 7.37494 8.13564 -0.043086 -0.419383 -0.610333 8.78491 10.33844 3.08055 0.019365 -0.052983 0.100449 9.31591 10.26373 5.78787 0.222442 -0.038341 0.236022 6.15306 11.22543 2.58212 -0.010257 -0.081657 0.149846 4.33223 11.87966 4.41195 0.001853 0.077028 -0.152153 17.50042 11.86288 5.22942 0.356942 -0.191785 0.420010 18.95596 10.01766 6.61795 -0.086438 1.042923 0.078852 18.91172 14.37460 4.66852 0.146884 -0.064509 -0.299431 20.36978 15.72376 6.44065 0.803875 0.836566 0.174583 11.83142 9.21862 6.07201 0.834009 0.386006 -0.442522 10.73482 9.15137 8.82640 -0.181551 0.200619 0.025323 13.06791 11.11133 4.45448 9.217379 -5.849303 -0.067168 17.36014 7.51315 6.49359 0.302445 0.604584 1.136862 17.75303 7.71880 9.41318 -0.476704 -0.246783 -0.276175 17.77691 5.22457 4.59759 0.256923 -0.024133 0.100567 6.46848 9.92127 6.07191 -0.123955 0.005711 -0.006576 7.08004 11.48967 5.53218 -0.085040 -0.067379 -0.050229 8.06639 10.81513 2.61997 -0.091300 0.061142 -0.021608 8.22759 7.41501 5.46250 -0.018216 0.004584 0.008694 9.34057 7.50333 4.07844 -0.001370 0.089911 0.011094 7.59151 7.52797 3.79940 -0.043230 -0.116127 -0.042627 3.68424 9.19253 2.95550 -0.065210 -0.067318 -0.029126 4.01883 8.73309 4.64779 -0.023038 -0.006636 -0.059027 5.14969 8.26489 3.36237 -0.019741 0.078955 0.000055 5.59460 11.65639 1.92132 -0.102614 0.095058 -0.142936 3.49998 11.59309 4.80766 -0.228232 -0.004012 0.090965 11.05298 11.05488 4.25155 -1.081487 -0.209314 0.153582 11.20417 11.78576 6.57780 0.008461 0.513737 0.473201 14.46622 9.18188 5.85493 0.755731 0.287709 0.220692 13.37246 8.25008 3.95176 -0.197708 0.891028 0.362435 10.57422 7.22455 7.16496 -0.327834 -0.443277 -0.076872 12.75524 7.74529 8.10921 0.193470 -0.021871 -0.088088 9.77291 9.47445 8.72094 0.087162 -0.053908 0.011163 11.23257 9.72925 9.50150 0.056910 -0.071244 -0.154369 13.95630 11.57478 4.72785 -0.324853 0.034151 -0.316239 12.37263 11.67384 4.54302 -5.192133 4.495981 0.266128 19.50206 13.02826 8.10822 -0.159029 0.299842 0.179889 20.75265 12.91986 6.99849 0.636778 -0.375185 -0.730201 17.82395 12.46377 4.53691 0.228180 0.108751 0.127206 17.41740 12.12702 8.85509 0.594767 1.762725 2.057231 16.96338 10.59408 8.37417 -0.122721 -0.413157 -0.059980 16.20156 11.92484 7.62157 -2.110229 0.997537 -0.622446 17.51376 16.49795 6.52812 0.111503 0.079599 -0.073712 17.57212 15.65450 8.06251 0.165721 -0.081717 0.163367 16.61668 15.02065 6.73379 0.112170 -0.308369 -0.084122 18.99166 15.10723 4.03684 -0.009394 0.007713 0.095000 20.41178 16.27057 7.24426 0.010494 -0.067100 -0.208483 19.05364 8.31915 4.76210 0.123308 -0.083265 0.067534 19.95518 7.90399 7.02604 0.343846 -0.453556 0.207989 15.51779 5.83152 5.67384 0.067294 0.163955 0.146042 16.49585 7.33458 3.98840 0.031809 0.005705 0.156421 15.56727 8.35156 8.35128 -0.089498 0.131112 -0.089837 16.11063 5.97643 8.26225 0.185945 0.239938 -0.009833 17.86147 8.68098 9.66417 0.159819 0.697974 0.346788 18.56915 7.18113 9.63238 0.526814 -0.359969 0.085439 18.51356 5.43494 3.91460 -0.265029 -0.040084 0.279921 18.04964 4.42368 5.17987 -0.126495 0.336668 -0.196817 ----------------------------------------------------------------------------------- total drift: 0.057086 -0.004347 0.024416 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -380.3501035118 eV energy without entropy= -380.3788149631 energy(sigma->0) = -380.35967400 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.674 1.513 0.014 2.201 2 0.672 1.507 0.017 2.196 3 0.672 1.504 0.017 2.193 4 0.671 1.470 0.014 2.155 5 0.683 1.564 0.020 2.267 6 0.672 1.499 0.017 2.188 7 0.673 0.974 0.337 1.984 8 0.675 0.972 0.324 1.971 9 0.685 0.977 0.281 1.943 10 0.676 0.914 0.194 1.783 11 0.678 0.982 0.236 1.897 12 0.659 0.912 0.303 1.874 13 0.670 0.962 0.332 1.964 14 0.674 0.965 0.278 1.917 15 0.677 0.976 0.238 1.892 16 0.679 0.973 0.230 1.881 17 1.244 2.950 0.010 4.204 18 1.244 2.961 0.006 4.212 19 1.242 2.953 0.010 4.205 20 1.246 2.946 0.011 4.203 21 1.242 2.943 0.010 4.195 22 1.236 2.977 0.005 4.217 23 1.241 2.956 0.010 4.207 24 1.244 2.959 0.011 4.214 25 0.973 2.163 0.006 3.142 26 0.961 2.236 0.013 3.211 27 0.981 2.255 0.018 3.254 28 0.974 2.178 0.006 3.158 29 0.963 2.258 0.014 3.236 30 0.962 2.221 0.013 3.197 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.165 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.156 0.006 0.000 0.162 41 0.156 0.006 0.000 0.163 42 0.156 0.001 0.000 0.157 43 0.156 0.001 0.000 0.157 44 0.155 0.001 0.000 0.156 45 0.144 0.001 0.000 0.144 46 0.156 0.001 0.000 0.156 47 0.152 0.001 0.000 0.153 48 0.160 0.004 0.000 0.164 49 0.160 0.004 0.000 0.164 50 0.158 0.004 0.000 0.162 51 0.198 0.008 0.000 0.206 52 0.161 0.002 0.000 0.163 53 0.163 0.002 0.000 0.165 54 0.151 0.006 0.000 0.158 55 0.178 0.003 0.000 0.181 56 0.165 0.002 0.000 0.167 57 0.176 0.003 0.000 0.179 58 0.162 0.002 0.000 0.164 59 0.162 0.002 0.000 0.165 60 0.161 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.153 0.006 0.000 0.159 63 0.152 0.001 0.000 0.152 64 0.156 0.001 0.000 0.157 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.153 0.001 0.000 0.153 68 0.149 0.001 0.000 0.150 69 0.165 0.004 0.000 0.170 70 0.165 0.004 0.000 0.169 71 0.159 0.004 0.000 0.163 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.23 55.74 3.00 91.97 total amount of memory used by VASP MPI-rank0 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 714.065 User time (sec): 626.766 System time (sec): 87.299 Elapsed time (sec): 713.991 Maximum memory used (kb): 1290212. Average memory used (kb): N/A Minor page faults: 370024 Major page faults: 0 Voluntary context switches: 13242